(5,5-dimethyl-4-propylheptan-2-yl) 1-formylpyrrolidine-2-carboxylate

C18H33NO3 — CID 166813009

IUPAC(5,5-dimethyl-4-propylheptan-2-yl) 1-formylpyrrolidine-2-carboxylate
SMILESCCCC(CC(C)OC(=O)C1CCCN1C=O)C(C)(C)CC
InChIInChI=1S/C18H33NO3/c1-6-9-15(18(4,5)7-2)12-14(3)22-17(21)16-10-8-11-19(16)13-20/h13-16H,6-12H2,1-5H3
InChIKeyWOUKGXPLTSVWRH-UHFFFAOYSA-N
MW311.47 g/mol
LogP3.78
Rot. Bonds9

About (5,5-dimethyl-4-propylheptan-2-yl) 1-formylpyrrolidine-2-carboxylate

(5,5-dimethyl-4-propylheptan-2-yl) 1-formylpyrrolidine-2-carboxylate (PubChem CID 166813009) has the molecular formula C18H33NO3 and a molecular weight of 311.47 g/mol. Its IUPAC name is (5,5-dimethyl-4-propylheptan-2-yl) 1-formylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(5,5-dimethyl-4-propylheptan-2-yl) 1-formylpyrrolidine-2-carboxylate
PubChem CID166813009
Molecular FormulaC18H33NO3
Molecular Weight311.47 g/mol
Exact Mass311.25
IUPAC Name(5,5-dimethyl-4-propylheptan-2-yl) 1-formylpyrrolidine-2-carboxylate
SMILESCCCC(CC(C)OC(=O)C1CCCN1C=O)C(C)(C)CC
InChIInChI=1S/C18H33NO3/c1-6-9-15(18(4,5)7-2)12-14(3)22-17(21)16-10-8-11-19(16)13-20/h13-16H,6-12H2,1-5H3
InChIKeyWOUKGXPLTSVWRH-UHFFFAOYSA-N
XLogP3.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-formylpyrrolidine-2-carboxylate
CID 18469486
[4-oxo-4-[2-[2-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-formylazepane-2-carboxylate
CID 137382095
ethanamine;ethane;(2S)-1-formylpyrrolidine-2-carboxamide
CID 143879707
[4-oxo-4-[2-[3-(propan-2-ylcarbamoyl)morpholine-4-carbonyl]pyrrolidin-1-yl]butan-2-yl] 1-formylpyrrolidine-2-carboxylate
CID 145150044
octan-2-yl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 18611381
N-(1-cyclobutylpropan-2-yl)-1-formylpyrrolidine-2-carboxamide;ethane;hexan-2-yl N-(3-propylheptan-2-yl)carbamate;methane;2-oxopropanamide
CID 143355878
1-formyl-N-(5-methyl-2-oxohexan-3-yl)pyrrolidine-2-carboxamide
CID 88557039
tert-butyl (2R)-1-(2-methylpentanoyl)pyrrolidine-2-carboxylate
CID 81002524
(2R)-1-formylpyrrolidine-2-carboxamide
CID 144804081
N-(1-ethoxy-2-oxopropyl)-1-formylpyrrolidine-2-carboxamide
CID 143544049
(2,3,4,5,6-pentachlorophenyl) (2S)-1-formylpyrrolidine-2-carboxylate
CID 165349519
ethyl 1-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]pyrrolidine-2-carboxylate
CID 62028568

Frequently Asked Questions

What is the IUPAC name of (5,5-dimethyl-4-propylheptan-2-yl) 1-formylpyrrolidine-2-carboxylate?
The IUPAC name of (5,5-dimethyl-4-propylheptan-2-yl) 1-formylpyrrolidine-2-carboxylate (CID 166813009) is (5,5-dimethyl-4-propylheptan-2-yl) 1-formylpyrrolidine-2-carboxylate.
What is the SMILES notation for (5,5-dimethyl-4-propylheptan-2-yl) 1-formylpyrrolidine-2-carboxylate?
The canonical SMILES for (5,5-dimethyl-4-propylheptan-2-yl) 1-formylpyrrolidine-2-carboxylate is CCCC(CC(C)OC(=O)C1CCCN1C=O)C(C)(C)CC.
What is the InChIKey of (5,5-dimethyl-4-propylheptan-2-yl) 1-formylpyrrolidine-2-carboxylate?
The InChIKey is WOUKGXPLTSVWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO3/c1-6-9-15(18(4,5)7-2)12-14(3)22-17(21)16-10-8-11-19(16)13-20/h13-16H,6-12H2,1-5H3.
What are the key properties of (5,5-dimethyl-4-propylheptan-2-yl) 1-formylpyrrolidine-2-carboxylate?
(5,5-dimethyl-4-propylheptan-2-yl) 1-formylpyrrolidine-2-carboxylate has a molecular weight of 311.47 g/mol, XLogP of 3.78, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethyl-4-propylheptan-2-yl) 1-formylpyrrolidine-2-carboxylate is sourced from PubChem (CID 166813009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).